[Wien] Fwd: A problem in running SCF

2011-06-21 Thread majid moazamiii 
-- Forwarded message --
From: leila moazzami 
Date: Mon, 20 Jun 2011 09:48:18 +0430
Subject: A problem in running SCF
To: wien at zeus.theochem.tuwien.ac.at

Dear Peter Blaha ,WIEN users

I did all part of initialize calc with Rkmax=2.7 and KPt=15 for attached
structure(57 atoms) . Also I ran SCF , But it took long time and passed 28
cycle  with unimaginable fiuctuation as fallowing.



 CycleETEST , CTEST

2 20.85 ,0 .156

3 9.74   ,0.185

   4  23.04,0.179

   5  8.356,0.164

   6  5.96,0.170

   7  6.722,0.201

   8  5.844,0.164

9 4.786,0..163

10   0.7082,0.165

112.219,0.172

12 54.76 ,0.22

   13  134.14,0.312

1479.95,0.145

   15 71.48,0.164

1631.42,0.163

 17   15.840,0.17

 18   5.612,0.163

 19   5.814,0.162

 20   4.285,0.1663

 21   2.814,0.1662

 22   2.166,0.162

 23   1.694,0.165

 24   229.758,0327

25114.431, 0.169

26127.58 ,0.153

27183.26 , 0.43

   28 102.81,0.134




And stopped with this error  "L 2 main-QTL-B Error

Cp:
can not stat '.in.tmp': No such file or directory

Rm:
can not remove'.in.tmp': No such file or directory

Rm:
can not remove'.in.tmp1': No such file or directory

Stop
error"

Even I changed mixing factor 0.2 to 0.5 but it doesn't work any more.

Thank you for answering all question patiently.

With the best regards

L . Moazzami
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[Wien] Fwd: A problem in running SCF

2011-06-21 Thread majid moazamiii 
-- Forwarded message --
From: leila moazzami 
Date: Mon, 20 Jun 2011 09:48:18 +0430
Subject: A problem in running SCF
To: wien at zeus.theochem.tuwien.ac.at

Dear Peter Blaha ,WIEN users

I did all part of initialize calc with Rkmax=2.7 and KPt=15 for attached
structure(57 atoms) . Also I ran SCF , But it took long time and passed 28
cycle  with unimaginable fiuctuation as fallowing.



 CycleETEST , CTEST

2 20.85 ,0 .156

3 9.74   ,0.185

   4  23.04,0.179

   5  8.356,0.164

   6  5.96,0.170

   7  6.722,0.201

   8  5.844,0.164

9 4.786,0..163

10   0.7082,0.165

112.219,0.172

12 54.76 ,0.22

   13  134.14,0.312

1479.95,0.145

   15 71.48,0.164

1631.42,0.163

 17   15.840,0.17

 18   5.612,0.163

 19   5.814,0.162

 20   4.285,0.1663

 21   2.814,0.1662

 22   2.166,0.162

 23   1.694,0.165

 24   229.758,0327

25114.431, 0.169

26127.58 ,0.153

27183.26 , 0.43

   28 102.81,0.134




And stopped with this error  "L 2 main-QTL-B Error

Cp:
can not stat '.in.tmp': No such file or directory

Rm:
can not remove'.in.tmp': No such file or directory

Rm:
can not remove'.in.tmp1': No such file or directory

Stop
error"

Even I changed mixing factor 0.2 to 0.5 but it doesn't work any more.

Thank you for answering all question patiently.

With the best regards

L . Moazzami
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[Wien] A problem in running SCF

2011-06-21 Thread Peter Blaha 
The attached struct file looks completely wrong.

atom 29    Z=0 ??

The sphere sizes (and probably the distances between atoms) are all impossible.


Am 20.06.2011 07:18, schrieb leila moazzami:
> Dear Peter Blaha ,WIEN users
>
> I did all part of *_initialize calc _*with *Rk*max=2.7 and *KPt=15 *for 
> attached structure(57 atoms) . Also I ran *SCF , *But it took long time and 
> passed 28 cycle with
> unimaginable fiuctuation as fallowing.
>
> Cycle ETEST , CTEST
>
> 2 20.85 ,0 .156
>
> 3 9.74 ,0.185
>
> 4 23.04,0.179
>
> 5 8.356,0.164
>
> 6 5.96,0.170
>
> 7 6.722,0.201
>
> 8 5.844,0.164
>
> 9 4.786,0..163
>
> 10 0.7082,0.165
>
> 11 2.219,0.172
>
> 12 */_54.76_/* ,0.22
>
> 13 _*/134.14/*_*/,/*0.312
>
> 14 79.95,0.145
>
> 15 71.48,0.164
>
> 16 31.42,0.163
>
> 17 15.840,0.17
>
> 18 5.612,0.163
>
> 19 5.814,0.162
>
> 20 4.285,0.1663
>
> 21 2.814,0.1662
>
> 22 2.166,0.162
>
> 23 1.694,0.165
>
> 24 */_229.758_/*,0327
>
> 25 114.431, 0.169
>
> 26 127.58 ,0.153
>
> 27 */_183.26_/* , 0.43
>
> 28 102.81,0.134
>
> And stopped with this error *?L 2 main-QTL-B Error*
>
> *Cp: can not stat ?.in.tmp?: No such file or directory*
>
> *Rm: can not remove?.in.tmp?: No such file or directory*
>
> *Rm: can not remove?.in.tmp1?: No such file or directory*
>
> *Stop error?*
>
> Even I changed _mixing factor_ 0.2 to 0.5 but it doesn?t work any more.
>
> Thank you for answering all question patiently.
>
> With the best regards
>
> L . Moazzami
>
> **
>
> **
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] regarding plasma frequency of semi conductor and insulator

2011-06-21 Thread yasir saeed 
Hi Prof. Blaha and wien user
I am using Wien2k 10 and calculating optical properties.
I calculate the TiC optic with 72 kpoint (just for checking) and than change 
switch to 6 in TiC.injoint and find plasma frequency in TiC.outputjoint =2.97
But when I do same for Si with 72kpoint , its gives 0.000 plasma frequency.
how I find the plasma frequency for Si.
any response in important for me.
thanks in advance


 Y. Saeed
Lecturer / Research Associate
Department of Physics
GC University, Faisalabad, Pakistan
Cell:+92 345 4041865
Off: +92 41 9201372
Fax: +92 41 9200671
Email: yasir_saeed54321 at yahoo.com
Web  : www.gcuf.edu.pk/
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[Wien] regarding plasma frequency of semi conductor and insulator

2011-06-21 Thread yasir saeed 
Hi Prof. Blaha and wien user
I am using Wien2k 10 and calculating optical properties.
I  calculate the TiC optic with 72 kpoint (just for checking) and than  change 
switch to 6 in TiC.injoint and find plasma frequency in  TiC.outputjoint =2.97
But when I do same for Si with 72kpoint , its gives 0.000 plasma frequency.
how I find the plasma frequency for Si.
any response in important for me.
thanks in advance
 Y. Saeed
Lecturer / Research Associate
Department of Physics
GC University, Faisalabad, Pakistan
Cell:+92 345 4041865
Off: +92 41 9201372
Fax: +92 41 9200671
Email: yasir_saeed54321 at yahoo.com
Web  : www.gcuf.edu.pk/





From: Peter Blaha 
To: A Mailing list for WIEN2k users 
Sent: Tue, June 21, 2011 9:26:05 AM
Subject: Re: [Wien] A problem in running SCF

The attached struct file looks completely wrong.

atom 29    Z=0 ??

The sphere sizes (and probably the distances between atoms) are all impossible.


Am 20.06.2011 07:18, schrieb leila moazzami:
> Dear Peter Blaha ,WIEN users
>
> I did all part of *_initialize calc _*with *Rk*max=2.7 and *KPt=15 *for 
>attached structure(57 atoms) . Also I ran *SCF , *But it took long time and 
>passed 28 cycle with
> unimaginable fiuctuation as fallowing.
>
> Cycle ETEST , CTEST
>
> 2 20.85 ,0 .156
>
> 3 9.74 ,0.185
>
> 4 23.04,0.179
>
> 5 8.356,0.164
>
> 6 5.96,0.170
>
> 7 6.722,0.201
>
> 8 5.844,0.164
>
> 9 4.786,0..163
>
> 10 0.7082,0.165
>
> 11 2.219,0.172
>
> 12 */_54.76_/* ,0.22
>
> 13 _*/134.14/*_*/,/*0.312
>
> 14 79.95,0.145
>
> 15 71.48,0.164
>
> 16 31.42,0.163
>
> 17 15.840,0.17
>
> 18 5.612,0.163
>
> 19 5.814,0.162
>
> 20 4.285,0.1663
>
> 21 2.814,0.1662
>
> 22 2.166,0.162
>
> 23 1.694,0.165
>
> 24 */_229.758_/*,0327
>
> 25 114.431, 0.169
>
> 26 127.58 ,0.153
>
> 27 */_183.26_/* , 0.43
>
> 28 102.81,0.134
>
> And stopped with this error *?L 2 main-QTL-B Error*
>
> *Cp: can not stat ?.in.tmp?: No such file or directory*
>
> *Rm: can not remove?.in.tmp?: No such file or directory*
>
> *Rm: can not remove?.in.tmp1?: No such file or directory*
>
> *Stop error?*
>
> Even I changed _mixing factor_ 0.2 to 0.5 but it doesn?t work any more.
>
> Thank you for answering all question patiently.
>
> With the best regards
>
> L . Moazzami
>
> **
>
> **
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] optical properties

2011-06-21 Thread SHAMEEM BANU 
Dear WIEN2k users,I am using WIEN2k version 8. I am going to update to version 
11.1.Using  version 8, I have come across several research publications. 
So I tried to calculate the optical propertiesof GaAs for which I used the 
structure file given by this version. After fixing RMT, I did 
init_lapw  and run_lapw . After running these two I saved the files and 
then I did initso_lapw. ( no inversion symmetry  was noted)The two 
files case.inso and case.in1were created. Case.in1 was empty and case.inso 
was not empty.I edited case.inso and I performed run_lapw -so. This 
stopped with error.The error given is:L2main -QTL-B error My inputs for 
case.inso are given below.WFFIL4  0  
0-10. 1.5  0  
0  100I am a beginner in using WIEN2k and so It will be very useful to me 
if anyone helps me in overcoming this problem in 
running OPTIC. Thanking you in advance.Banu
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[Wien] optical properties

2011-06-21 Thread Peter Blaha 
Hard to say anything.
Your description looks perfectly ok and if in these steps no error occurred, it 
should be ok.

Check the details of the error in lapw2, maybe this helps further.

Am 21.06.2011 13:52, schrieb SHAMEEM BANU:
> Dear WIEN2k users,
>
> I am using WIEN2k version 8. I am going to update to version 11.1.
>
> Using version 8, I have come across several research publications. So I tried 
> to calculate the optical propertiesof GaAs for which I used the structure 
> file given by this version.
> After fixing RMT, I did init_lapw and run_lapw . After running these two I 
> saved the files and then I did initso_lapw. ( *no inversion symmetry was 
> noted*)The two files case.inso
> and case.in1were created. *Case.in1 was empty* and case.inso was not empty.
> I edited case.inso and I performed run_lapw -so. This stopped with error.
>
> The error given is:
>
> *L2main -QTL-B error
> *
>
> My inputs for *case.inso* are given below.
>
> WFFIL
> 4 0 0
> -10. 1.5
> 0 0 1
> 0
> 0
>
> I am a beginner in using WIEN2k and so It will be very useful to me if anyone 
> helps me in overcoming this problem in running OPTIC.
>
> Thanking you in advance.
>
> Banu
>
>   at Middle?>
> Treat yourself at a restaurant, spa, resort and much more with *Rediff Deal 
> ho jaye!
> *
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] difference in forces from mini and scf calculations

2011-06-21 Thread Laurence Marks 
You do not provide enough information, so all amyone can do is guess.

My guess: you are confusing the valence corrected forces (total at the end
of case.scfm) and the uncorrected forces (partial). Mini works with the
corrected forces.
On Jun 21, 2011 8:40 PM, "Md. Fhokrul Islam"  wrote:
>
> Hi Prof Blaha,
>
> I optimized a slab using mini and it worked fine (forces on atoms were
reasonably small) .
> But when I used the optimized structure from mini calculations and run scf
calculations (with
> energy and charge convergence) the forces on atoms increases even after
energy is converged.
> So my questions are:
>
> 1. why forces increases even though I am using exactly the same structure
from mini calculations?
>
> 2. how does it effect the calculated properties such as DOS, magnetic
moments? I mean should I
> trust these numbers that I have calculated from scf calculations?
>
> I have tried looking for the answer in the mailing list but unfortunately
I couldn't find one. I would
> appreciate any comment from you.
>
>
> Thanks,
> Fhokrul
>
>
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